Artículo | 2024 |
Design principles guided by DFT calculations and high-throughput frameworks for the discovery of new diamond-like chalcogenide thermoelectric materials.
|
ACS APPLIED MATERIALS & INTERFACES |
Artículo | 2024 |
High-Throughput Prediction of the Thermal and Electronic Transport Properties of Large Physical and Chemical Spaces Accelerated by Machine Learning: Charting the ZT of Binary Skutterudites.
|
ACS APPLIED MATERIALS & INTERFACES |
Capítulo | 2024 |
Nuevas perspectivas en el desarrollo de podcasts como una herramienta de aprendizaje en la Universidad de Sevilla
|
Enseñanza e innovación educativa en el ámbito universitario |
Artículo | 2023 |
El podcast como una herramienta docente innovadora en la transferencia del conocimiento en la Universidad de Sevilla
|
RESCIFAR Revista Española de Ciencias Farmacéuticas |
Artículo | 2023 |
Harnessing the unusually strong improvement of thermoelectric performance of AgInTe2 with nanostructuring
|
JOURNAL OF MATERIALS CHEMISTRY A |
Capítulo | 2023 |
In silico modeling of inorganic thermoelectric materials
|
Reference Module in Chemistry, Molecular Sciences and Chemical Engineering |
Artículo | 2023 |
Structural and Electronic Properties of Metal/Oxide Nanostructures from First-Principles: Ru-13 Supported on (TiO2)(84) as a Case Study
|
ADVANCED THEORY AND SIMULATIONS |
Otros | 2023 |
Structural and Electronic Properties of Metal/Oxide Nanostructures from First-Principles: Ru13 Supported on (TiO2)84 as a Case Study (Adv. Theory Simul. 10/2023)
|
ADVANCED THEORY AND SIMULATIONS |
Artículo | 2023 |
Theoretical Investigation of the Lattice Thermal Conductivities of II-IV-V2 Pnictide Semiconductors
|
ACS Applied Electronic Materials |
Artículo | 2023 |
σ-Hole intermolecular interactions between carbon oxides and dihalogens: Ab-initio investigations
|
JOURNAL OF COMPUTATIONAL CHEMISTRY |
Artículo | 2022 |
Carbon-doped anatase titania nanoparticles: similarities and differences with respect to bulk and extended surface models
|
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
Artículo | 2022 |
Catalytic activity of PtCu intermetallic compound for CO oxidation: a theoretical insight
|
CATALYSIS TODAY |
Artículo | 2022 |
Charting the lattice thermal conductivities of I-III-VI2Chalcopyrite semiconductors
|
CHEMISTRY OF MATERIALS |
Artículo | 2022 |
Conversion of CO2 to Methanol and Ethanol on Pt/CeOx/TiO2(110): enabling role of water in C-C bond formation
|
ACS CATALYSIS |
Capítulo | 2022 |
Machine learning approaches for accelerating the discovery of thermoelectric materials
|
Machine learning in materials informatics: methods and applications |
Artículo | 2022 |
Optoelectronic properties of Ag2S/graphene and FeS2/graphene nanostructures and interfaces: a density functional study including dispersion forces
|
JOURNAL OF MATERIALS RESEARCH |
Artículo | 2022 |
Unraveling the role of chemical composition in the lattice thermal conductivity of oxychalcogenides as thermoelectric materials
|
JOURNAL OF MATERIALS CHEMISTRY A |
Artículo | 2021 |
Adsorption and activation of CO2 on Pt/CeOx/TiO2(110): role of the Pt-CeOx interface
|
SURFACE SCIENCE |
Capítulo | 2021 |
Computational Modeling of Carbon Dioxide Catalytic Conversion
|
Engineering Solutions for CO2 Conversion |
Artículo | 2021 |
Connecting experimental synthetic variables with the microstructure and electronic properties of doped ferroelectric perovskites for solar cell applications using high-throughput frameworks
|
ACTA MATERIALIA |
Artículo | 2021 |
High-throughput screening of the thermoelastic properties of ultrahigh-temperature ceramics.
|
ACS APPLIED MATERIALS & INTERFACES |
Artículo | 2021 |
Understanding the active sites of boron nitride for CWPO: An experimental and computational approach
|
CHEMICAL ENGINEERING JOURNAL |
Resumen congreso | 2020 |
Aprendizaje en línea: aceptación de la plataforma collaborate como herramienta de enseñanzaaprendizaje en el ámbito universitario
|
Edunovatic 2020. Conference Proceedings: 5th Virtual International Conference on Education, Innovation and ICT, December 10 - 11, 2020 |
Resumen congreso | 2020 |
Curso de Verano de Modelización Molecular para alumnos de Ciencias
|
Edunovatic 2020. Conference Proceedings: 5th Virtual International Conference on Education, Innovation and ICT, December 10 - 11, 2020 |
Artículo | 2020 |
Discurso de contestación al del profesor Rodríguez González Elipe, por el Ilmo. Sr. D. Javier Fernández Sanz, el día 13 de febrero de 2020
|
MEMORIAS DE LA REAL ACADEMIA SEVILLANA DE CIENCIAS |
Artículo | 2020 |
Intervención del profesor Javier Fernández Sanz en la mesa redonda en torno al ensayo “¿Qué somos?”, del profesor José Luis Manzanares Japón
|
MEMORIAS DE LA REAL ACADEMIA SEVILLANA DE CIENCIAS |
Artículo | 2019 |
Comprehensive Experimental and Theoretical Study of the CO plus NO Reaction Catalyzed by Au/Ni Nanoparticles
|
ACS CATALYSIS |
Corrección | 2019 |
Correction: Comprehensive Experimental and Theoretical Study of the CO+NO Reaction Catalyzed by Au/Ni Nanoparticles (ACS Catalysis (2019) 9:6 (4919-4929) DOI: 10.1021/acscatal.8b05154)
|
ACS CATALYSIS |
Artículo | 2019 |
Electronic structure and adsorption geometry of Pt and Pd metal complexes with 1,3-dithiole-2-thione-4,5-dithiolate ligand on TiO2(101) surface from first-principles calculations
|
THEORETICAL CHEMISTRY ACCOUNTS |
Artículo | 2019 |
Nanoimaging of Organic Charge Retention Effects: Implications for Nonvolatile Memory, Neuromorphic Computing, and High Dielectric Breakdown Devices
|
ACS APPLIED NANO MATERIALS |
Artículo | 2019 |
Photo-sensitizing thin-film ferroelectric oxides using materials databases and high-throughput calculations
|
JOURNAL OF MATERIALS CHEMISTRY A |
Artículo | 2019 |
Understanding the Photocatalytic Properties of Pt/CeOx/TiO2: Structural Effects on Electronic and Optical Properties
|
CHEMPHYSCHEM |
Artículo | 2019 |
Water-Gas Shift Reaction on K/Cu(111) and Cu/K/TiO2(110) Surfaces: Alkali Promotion of Water Dissociation and Production of H2
|
ACS CATALYSIS |
Artículo | 2018 |
Adsorption of Prototypical Asphaltenes on Silica: First-Principles DFT Simulations Including Dispersion Corrections
|
JOURNAL OF PHYSICAL CHEMISTRY B |
Artículo | 2018 |
Analysis of the variables that modify the robustness of Ti-SiO2 catalysts for alkene epoxidation: Role of silylation, deactivation and potential solutions
|
MOLECULAR CATALYSIS |
Artículo | 2018 |
Graphene Translucency and Interfacial Interactions in the Gold/Graphene/SiC System
|
JOURNAL OF PHYSICAL CHEMISTRY LETTERS |
Artículo | 2018 |
Improving the activity of gold nanoparticles for the water-gas shift reaction using TiO2-Y2O3: an example of catalyst design
|
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
Artículo | 2018 |
Spinodal Superlattices of Topological Insulators
|
CHEMISTRY OF MATERIALS |
Artículo | 2018 |
TiO2 nanotubes sensitized with CdSe quantum dots
|
THEORETICAL CHEMISTRY ACCOUNTS |
Artículo | 2017 |
Ag2S Quantum Dot-Sensitized Solar Cells by First Principles: The Effect of Capping Ligands and Linkers
|
JOURNAL OF PHYSICAL CHEMISTRY A |
Artículo | 2017 |
An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW-AAPL Automatic nharmonic Phonon Library
|
NPJ COMPUTATIONAL MATERIALS |
Artículo | 2017 |
Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids
|
PHYSICAL REVIEW MATERIALS |
Artículo | 2017 |
Critical Role of Oxygen in Silver-Catalyzed Glaser-Hay Coupling on Ag(100) under Vacuum and in Solution on Ag Particles
|
ACS CATALYSIS |
Artículo | 2017 |
Diseño computacional de materiales
|
MEMORIAS DE LA REAL ACADEMIA SEVILLANA DE CIENCIAS |
Artículo | 2017 |
Effects of the capping ligands, linkers and oxide surface on the electron injection mechanism of copper sulfide quantum dot-sensitized solar cells
|
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
Artículo | 2017 |
First-principles study of nickel complex with 1,3-dithiole-2-thione-4,5-dithiolate ligands as model photosensitizers
|
THEORETICAL CHEMISTRY ACCOUNTS |
Artículo | 2017 |
High throughput combinatorial method for fast and robust prediction of lattice thermal conductivity
|
SCRIPTA MATERIALIA |
Artículo | 2017 |
Host-guest interactions between cyclodextrins and surfactants with functional groups at the end of the hydrophobic tail
|
JOURNAL OF COLLOID AND INTERFACE SCIENCE |
Ponencia | 2017 |
Inverse oxide/metal systems and fundamental studies in heterogeneous catalysis
|
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY |
Artículo | 2017 |
Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension
|
THEORETICAL CHEMISTRY ACCOUNTS |
Artículo | 2017 |
Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin-orbit coupling effects
|
THEORETICAL CHEMISTRY ACCOUNTS |
Artículo | 2016 |
Adsorption of prototypical amino acids on silica: Influence of the pre-adsorbed water multilayer
|
SURFACE SCIENCE |
Ponencia | 2016 |
Controlling the nature of mixed-metal oxide catalysts at the nanometer level: CeOx/TiO2 and the importance of Ce3+as an active site
|
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY |
Artículo | 2016 |
Cu Deposited on CeOx-Modified TiO2(110): Synergistic Effects at the Metal-Oxide Interface and the Mechanism of the WGS Reaction
|
ACS CATALYSIS |
Artículo | 2016 |
First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides
|
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
Artículo | 2016 |
High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation
|
COMPUTATIONAL MATERIALS SCIENCE |
Ponencia | 2016 |
Importance of metal-oxide and metal-carbide interfaces in the activation of CO2: Novel catalysts for methanol synthesis
|
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY |
Ponencia | 2016 |
In situ studies and the mechanism of the water-gas shift reaction on Cu-ceria catalysts
|
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY |
Artículo | 2016 |
Inverse Oxide/Metal Catalysts in Fundamental Studies and Practical Applications: A Perspective of Recent Developments
|
JOURNAL OF PHYSICAL CHEMISTRY LETTERS |
Artículo | 2016 |
Potassium and Water Coadsorption on TiO2(110): OH-Induced Anchoring of Potassium and the Generation of Single-Site Catalysts
|
JOURNAL OF PHYSICAL CHEMISTRY LETTERS |
Artículo | 2016 |
Structural, electronic and optical properties of copper, silver and gold sulfide: a DFT study
|
THEORETICAL CHEMISTRY ACCOUNTS |
Artículo | 2016 |
Visible Light-Driven H-2 Production over Highly Dispersed Ruthenia on Rutile TiO2 Nanorods
|
ACS CATALYSIS |
Artículo | 2015 |
Charting the complete elastic properties of inorganic crystalline compounds
|
SCIENTIFIC DATA |
Artículo | 2015 |
Designing a new generation of catalysts: Water gas shift reaction example
|
CATALYSIS TODAY |
Artículo | 2015 |
Effect of Capping Ligands and TiO2 Supporting on the Optical Properties of a (CdSe)(13) Cluster
|
JOURNAL OF PHYSICAL CHEMISTRY A |
Artículo | 2015 |
Graphenes as Efficient Metal-Free Fenton Catalysts
|
CHEMISTRY-A EUROPEAN JOURNAL |
Ponencia | 2015 |
Importance of the metal-oxide interface in catalysts for the water-gas shift and methanol synthesis
|
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY |
Artículo | 2015 |
Low Pressure CO2 Hydrogenation to Methanol over Gold Nanoparticles Activated on a CeOx/TiO2 Interface
|
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
Artículo | 2015 |
Sonogashira Cross-Coupling and Homocoupling on a Silver Surface: Chlorobenzene and Phenylacetylene on Ag(100)
|
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
Artículo | 2015 |
The AFLOW standard for high-throughput materials science calculations
|
COMPUTATIONAL MATERIALS SCIENCE |
Artículo | 2015 |
When ruthenia met titania: achieving extraordinary catalytic activity at low temperature by nanostructuring of oxides
|
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
Artículo | 2014 |
High-throughput computational screening of thermal conductivity, Debye temperature, and Gruneisen parameter using a quasiharmonic Debye model
|
PHYSICAL REVIEW B |
Artículo | 2014 |
Highly active copper-ceria and copper-ceria-titania catalysts for methanol synthesis from CO2
|
SCIENCE |
Artículo | 2014 |
Surface oxygen vacancies in gold based catalysts for CO oxidation
|
RSC ADVANCES |
Artículo | 2014 |
The Flexible Surface Revisited: Adsorbate-Induced Reconstruction, Homocoupling, and Sonogashira Cross-Coupling on the Au(100) Surface
|
JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2014 |
Understanding the Interplay of Dopants, Interfaces, and Anionic Conductivity in Doped Ceria/Zirconia Heteroepitaxial Structures
|
CHEMISTRY OF MATERIALS |
Artículo | 2014 |
Unraveling the Nature of the Oxide-Metal Interaction in Ceria-Based Noble Metal Inverse Catalysts
|
JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2013 |
Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces
|
THEORETICAL CHEMISTRY ACCOUNTS |
Ponencia | 2013 |
Effect of structure and size on the excited states dynamics of CaArn clusters
|
EUROPEAN PHYSICAL JOURNAL D |
Artículo | 2013 |
Electron Mobility via Polaron Hopping in Bulk Ceria: A First-Principles Study
|
JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2013 |
Importance of the metal-oxide interface in catalysis: In situ studies of the water-gas shift reaction by ambient-pressure X-ray photoelectron spectroscopy
|
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION |
Capítulo | 2013 |
Modern Tools for Including Electron Correlation in Electronic Structure Studies: Hondo and Chem-Station
|
Relativistic and Electron Correlation Effects in Molecules and Solids |
Artículo | 2013 |
Nanosized CoO Films on the alpha-Al2O3 (0001) Surface: A Density Functional Study
|
JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2013 |
Nature of the Mixed-Oxide Interface in Ceria-Titania Catalysts: Clusters, Chains, and Nanoparticles
|
JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2013 |
Role of the Si-Si bond stability in the first stages of Ti diffusion on a Si(111) 2 x 1 surface. A periodic DFT study
|
APPLIED SURFACE SCIENCE |
Artículo | 2013 |
Simulating the optical properties of CdSe clusters using the RT-TDDFT approach
|
THEORETICAL CHEMISTRY ACCOUNTS |
Artículo | 2013 |
Transport Properties in the CeO2-x(111) Surface: From Charge Distribution to Ion-Electron Collaborative Migration
|
JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2012 |
Ceria(100) Nanotubes with Negative Strain Energy: A First-Principles Prediction
|
JOURNAL OF PHYSICAL CHEMISTRY LETTERS |
Artículo | 2012 |
Communication: Improving the density functional theory plus U description of CeO2 by including the contribution of the O 2p electrons
|
JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2012 |
Coumarin derivatives for dye sensitized solar cells: a TD-DFT study
|
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
Artículo | 2012 |
Effect of dispersion correction on the Au(111)-H2O interface: A first-principles study
|
JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2012 |
First-principles molecular dynamics simulations of the H2O/Cu(111) interface
|
JOURNAL OF MOLECULAR MODELING |
Artículo | 2012 |
Making Photo-selective TiO2 Materials by Cation-Anion Codoping: From Structure and Electronic Properties to Photoactivity
|
JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2012 |
Molecular modification of coumarin dyes for more efficient dye sensitized solar cells
|
JOURNAL OF CHEMICAL PHYSICS |
Capítulo | 2012 |
Primeras mujeres doctoras en Química en España
|
Investigación y género, inseparables en el presente y en el futuro: IV Congreso Universitario Nacional |
Artículo | 2012 |
Study of the TiSi interface formed by Ti deposition on a clean Si (100) surface A periodic DFT study
|
SURFACE SCIENCE |
Capítulo | 2012 |
Weak overlap and spin recoupling: applications of the cas scf method
|
Recent Advances in Multireference Methods |
Ponencia | 2011 |
CO oxidation on inverse CeO x/Cu(111) catalysts: High catalytic activity and ceria-promoted dissociation of O 2
|
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY |
Artículo | 2011 |
CO Oxidation on Inverse CeOx/Cu(111) Catalysts: High Catalytic Activity and Ceria-Promoted Dissociation of O-2
|
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
Artículo | 2011 |
Comparative study on the performance of hybrid DFT functionals in highly correlated oxides: the case of CeO2 and Ce2O3
|
JOURNAL OF CHEMICAL THEORY AND COMPUTATION |
Artículo | 2011 |
Coverage and charge dependent adsorption of butanethiol on the Au(111) surface: A density functional theory study
|
COMPUTATIONAL AND THEORETICAL CHEMISTRY |
Artículo | 2011 |
Determining the Behavior of RuOx Nanoparticles in Mixed-Metal Oxides: Structural and Catalytic Properties of RuO2/TiO2(110) Surfaces
|
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION |
Artículo | 2011 |
Direct vs Indirect Mechanisms for Electron Injection in Dye-Sensitized Solar Cells
|
JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2011 |
Direct vs. indirect mechanisms for electron injection in DSSC: Catechol and alizarin
|
COMPUTATIONAL AND THEORETICAL CHEMISTRY |
Artículo | 2011 |
Electronic structure and optical spectra of catechol on TiO2 nanoparticles from real time TD-DFT simulations
|
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
Artículo | 2011 |
Gold Nanoparticles on Yttrium Modified Titania: Support Properties and Catalytic Activity
|
TOPICS IN CATALYSIS |
Artículo | 2011 |
Nitrogen/gold codoping of the TiO2(101) anatase surface. A theoretical study based on DFT calculations
|
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
Artículo | 2011 |
Structural Defects in W-Doped TiO2 (101) Anatase Surface: Density Functional Study
|
JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2011 |
Thiodiacetate-Manganese Chemistry with N ligands: Unique Control of the Supramolecular Arrangement over the Metal Coordination Mode
|
CHEMISTRY-A EUROPEAN JOURNAL |
Artículo | 2011 |
Understanding Acetaldehyde Thermal Chemistry on the TiO2 (110) Rutile Surface: From Adsorption to Reactivity
|
JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2010 |
A theoretical insight into the catalytic effect of a mixed-metal oxide at the nanometer level: The case of the highly active metal/CeOx/TiO2(110) catalysts
|
JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2010 |
Charge state of metal atoms on oxide supports: a systematic study based on simulated infrared spectroscopy and density functional theory
|
THEORETICAL CHEMISTRY ACCOUNTS |
Revisión | 2010 |
Density functional theory study of the interaction of Cu, Cg, and Au atoms with the regular CeO2 (111) surface
|
JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2010 |
Effect of interface structure on the Ru on HfO2 work function
|
JOURNAL OF MATERIALS SCIENCE |
Artículo | 2010 |
Gold, Copper, and Platinum Nanoparticles Dispersed on CeOx/TiO2(110) Surfaces: High Water-Gas Shift Activity and the Nature of the Mixed-Metal Oxide at the Nanometer Level
|
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
Artículo | 2010 |
Real-Time TD-DFT Simulations in Dye Sensitized Solar Cells: The Electronic Absorption Spectrum of Alizarin Supported on TiO2 Nanoclusters
|
JOURNAL OF CHEMICAL THEORY AND COMPUTATION |
Artículo | 2009 |
A Density Functional Study of Initial Steps in the Oxidation of Early Transition Metal Nitrides, MN (M = Sc, Ti, and V)
|
JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2009 |
Ca Deposition on TiO2(110) Surfaces: Insights from Quantum Calculations
|
JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2009 |
Carbon Doping of the TiO2 (110) Rutile Surface. A Theoretical Study Based on DFT
|
CHEMISTRY OF MATERIALS |
Artículo | 2009 |
Changing the physical and chemical properties of titanium oxynitrides TiN1-xOx by changing the composition
|
PHYSICAL REVIEW B |
Ponencia | 2009 |
DFT modeling of the interaction of noble metals with ceria and zirconia surfaces
|
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY |
Artículo | 2009 |
Electronic charge transfer between ceria surfaces and gold adatoms: a GGA plus U investigation
|
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
Artículo | 2009 |
First-principles study of ionic oxygen mobility of Sr-containing LaAlO3 perovskite
|
JOURNAL OF PHYSICS-CONDENSED MATTER |
Artículo | 2009 |
High catalytic activity of Au/CeOx/TiO2(110) controlled by the nature of the mixed-metal oxide at the nanometer level
|
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA |
Artículo | 2009 |
High Water-Gas Shift Activity in TiO2(110) Supported Cu and Au Nanoparticles: Role of the Oxide and Metal Particle Size
|
JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2009 |
On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111)
|
JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2009 |
Redox properties of gold-substituted zirconia surfaces
|
JOURNAL OF MATERIALS CHEMISTRY |
Artículo | 2009 |
Role of Coverage and Surface Oxidation Degree in the Adsorption of Acetone on TiO2 (110). A Density Functional Study
|
JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2009 |
Vinyl Acetate Synthesis on Homogeneous and Heterogeneous Pd-Based Catalysts: A Theoretical Analysis on the Reaction Mechanisms
|
JOURNAL OF PHYSICAL CHEMISTRY A |
Artículo | 2009 |
Water-Gas Shift Reaction on a Highly Active Inverse CeOx/Cu(111) Catalyst: Unique Role of Ceria Nanoparticles
|
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION |
Artículo | 2008 |
Atomic layer deposition of hafnium oxide from hafnium chloride and water
|
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
Artículo | 2008 |
Au <-> N synergy and N-doping of metal oxide-based photocatalysts
|
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
Artículo | 2008 |
Effect of on-site Coulomb repulsion term U on the band-gap states of the reduced rutile (110) TiO(2) surface
|
PHYSICAL REVIEW B |
Artículo | 2008 |
Methanol and Water Dissociation on TiO2 (110): The Role of Surface Oxygen
|
JOURNAL OF PHYSICAL CHEMISTRY C |
Ponencia | 2008 |
Molecular orbital studies of electric field-controlled electron transfer
|
AIP Conference Proceedings |
Artículo | 2008 |
N doping of rutile TiO2 (110) surface. A theoretical DFT study
|
JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2007 |
Adsorption of Pd atoms and dimers on the TiO2 (110) surface: A first principles study
|
JOURNAL OF PHYSICAL CHEMISTRY C |
Ponencia | 2007 |
Characterization of the titania nitridation reaction by time resolved in situ X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and near-edge X-ray adsorption fine structure (NEXAFS)
|
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY |
Artículo | 2007 |
Classical molecular dynamics simulations of gold clusters deposited on rutile TiO2 (110) surface
|
CATALYSIS TODAY |
Artículo | 2007 |
First-principles investigation of the structure, energetics, and electronic properties of Ru/HfO2 interfaces
|
JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2007 |
Influence of temperature on the interaction between Pd clusters and the TiO2(110) surface
|
PHYSICAL REVIEW LETTERS |
Artículo | 2007 |
Interaction of oxygen with TiN(001): N <-> O exchange and oxidation process
|
JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2007 |
Methanol adsorption and dissociation on TiO2(110) from first principles calculations
|
JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2007 |
Reaction of NH3 with titania: N-doping of the oxide and TiN formation
|
JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2007 |
Theoretical investigation of the deposition of Cu, Ag, and Au atoms on the ZrO2(111) surface
|
JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2006 |
Ba adsorption on the stoichiometric and defective TiO2 (110) surface from first-principles calculations
|
JOURNAL OF PHYSICAL CHEMISTRY B |
Artículo | 2006 |
Ba adsorption on the TiO2 (110) surface. A density functional study
|
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM |
Artículo | 2006 |
First-principles calculations of structural and electronic properties of monoclinic hafnia surfaces
|
PHYSICAL REVIEW B |
Artículo | 2006 |
First-principles investigation of hydroxylated monoclinic hafnia surfaces
|
CHEMISTRY OF MATERIALS |
Artículo | 2006 |
From periodic DFT calculations to classical molecular dynamics simulations
|
COMPUTATIONAL MATERIALS SCIENCE |
Artículo | 2006 |
N doping of TiO2(110): Photoemission and density-functional studies
|
JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2006 |
Proposal for a modified Moller-Plesset perturbation theory
|
PHYSICAL REVIEW A |
Artículo | 2006 |
Structure and dynamics of methyl-substituted beryllocene: [Be(C5Me5)(2)]
|
THEORETICAL CHEMISTRY ACCOUNTS |
Artículo | 2006 |
The constrained space orbital variation analysis for periodic ab initio calculations
|
JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2006 |
Unravelling the origin of the high-catalytic activity of supported Au: a density-functional theory-based interpretation
|
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
Artículo | 2006 |
V@Au-12(-): An improved novel catalyst for CO oxidation?
|
JOURNAL OF PHYSICAL CHEMISTRY B |
Artículo | 2005 |
A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution
|
JOURNAL OF COMPUTATIONAL CHEMISTRY |
Artículo | 2005 |
Cu, Ag and Au atoms deposited on the alpha-Al2O3(0001) surface: a comparative density functional study
|
SURFACE SCIENCE |
Artículo | 2005 |
Interaction potentials from periodic density-functional theory calculations: molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface
|
JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2005 |
Mechanism of Cu deposition on the alpha-Al2O3 (0001) surface
|
PHYSICAL REVIEW LETTERS |
Letter | 2005 |
N2O decomposition on TiO2 (110) from dynamic first-principles calculations
|
JOURNAL OF PHYSICAL CHEMISTRY B |
Artículo | 2005 |
Role of vacancies in the structural stability of alpha-TiO: A first-principles study based on density-functional calculations
|
PHYSICAL REVIEW B |
Artículo | 2005 |
Supramolecular interactions as determining factors of the geometry of metallic building blocks: Tetracarboxylate dimanganese species
|
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION |
Ponencia | 2005 |
Supramolecular Interactions as Determining Factors of the Primary Geometry of Metallic Building Blocks
|
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES |
Artículo | 2004 |
Adsorption of Pd atoms on gamma-Al2O3: a density functional study of metal-support interactions
|
APPLIED SURFACE SCIENCE |
Artículo | 2004 |
Atomistic simulations of Cu deposition on the alpha-Al2O3 (0001) surface
|
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM |
Artículo | 2004 |
Density functional theory study of Co, Rh, and Ir atoms deposited on the alpha-Al2O3(0001) surface
|
JOURNAL OF PHYSICAL CHEMISTRY B |
Artículo | 2004 |
First principles simulations of Cu and Au deposition on alpha-Al2O3 (0001) surface
|
APPLIED SURFACE SCIENCE |
Artículo | 2004 |
Micellar effects on a ligand substitution reaction: Kinetics of the formation of [Fe(CN)(5)(mu-pz)Ru(NH3)(5)](-), from [Fe(CN)(5)H2O](3-) and [Ru(NH3)(5)pz](2+), in the presence of anionic micelles
|
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS |
Artículo | 2004 |
Oxygen vacancies on TiO2 (110) from first principles calculations
|
JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2003 |
A parametrical embedding method for catalytic modeling
|
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL |
Artículo | 2003 |
Modeling of copper(II) complexes with the SIBFA polarizable molecular mechanics procedure. Application to a new class of HIV-1 protease inhibitors
|
JOURNAL OF PHYSICAL CHEMISTRY B |
Artículo | 2003 |
Relaxation of the (001) surface in binary Sc, Ti and V nitrides: a first principles density functional study
|
SURFACE SCIENCE |
Artículo | 2003 |
Synthesis, solid-state structure, and bonding analysis of the beryllocenes [Be(C5Me4H)(2)], [Be(Be5C5Me5)(2)], and [Be(C5Me5)(C5Me4H)]
|
CHEMISTRY-A EUROPEAN JOURNAL |
Artículo | 2003 |
Theoretical enthalpy of formation of the acetonyl radical
|
CHEMICAL PHYSICS LETTERS |
Artículo | 2003 |
Theoretical study of the [ClHCl] pre-reactive complex
|
CHEMICAL PHYSICS LETTERS |
Artículo | 2002 |
A DFT study of Au deposition on (001) surface of TiN
|
Materials Science Forum |
Artículo | 2002 |
DRIFTS study of acetone adsorption over AlPON catalysts
|
Materials Science Forum |
Artículo | 2002 |
First principles study of Cu atoms deposited on the alpha-Al2O3(0001) surface
|
JOURNAL OF PHYSICAL CHEMISTRY B |
Ponencia | 2002 |
Incorporation of nitrogen into AlPON and mixed MAlPON(M=Ga, In, Ti): Effects on structure and thermal stability
|
Materials Science Forum |
Artículo | 2002 |
Interaction of Pd with alpha-Al2O3(0001): a case study of modeling the metal-oxide interface on complex substrates
|
PHYSICAL REVIEW B |
Artículo | 2002 |
Surface model and exchange-correlation functional effects on the description of Pd/alpha-Al2O3(0001)
|
JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2002 |
The effect of pyrimidine bases on the hole-transfer coupling in DNA
|
JOURNAL OF PHYSICAL CHEMISTRY B |
Artículo | 2001 |
A first principles density functional study of au deposition on TiN (001) surface
|
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES |
Artículo | 2001 |
Cu, Ag, and Au atoms adsorbed on TiO2(1 1 0) : cluster and periodic calculations
|
SURFACE SCIENCE |
Ponencia | 2001 |
DFT and molecular dynamic study of the ScN, TiN and VN materials.
|
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY |
Artículo | 2001 |
Modeling alkali atoms deposition on TiO2 (110) surface
|
JOURNAL OF PHYSICAL CHEMISTRY B |
Artículo | 2001 |
Molecular dynamics simulations of Pd deposition on the alpha-Al(2)O(3) (0001) surface
|
JOURNAL OF PHYSICAL CHEMISTRY B |
Artículo | 2001 |
The Rys quadrature revisited: A novel formulation for the efficient computation of electron repulsion integrals over Gaussian functions
|
JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2001 |
Theoretical approach to ionic conductivity in phosphorus oxynitride compounds
|
JOURNAL OF SOLID STATE CHEMISTRY |
Artículo | 2000 |
A DFT theoretical analysis of aldehyde condensation pathways onto methyllithium, lithium dimethylamide, and their aggregates
|
JOURNAL OF ORGANIC CHEMISTRY |
Artículo | 2000 |
A first principles study of Pd deposition on the TiO2(110) surface
|
THEORETICAL CHEMISTRY ACCOUNTS |
Artículo | 2000 |
Ab initio and experimental studies on the structure of amorphous aluminophosphate oxynitrides (AIPON)
|
Materials Science Forum |
Artículo | 2000 |
Ab initio group model potentials including electron correlation effects
|
JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2000 |
Accurate ab initio determination of magnetic interactions and hopping integrals in La2-xSrxCuO4 systems
|
JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2000 |
DFT versus CI determination of the electron-transfer matrix element in some case examples
|
International Journal of Quantum Chemistry |
Artículo | 2000 |
Experimental and molecular dynamics simulation analysis of lacro(3) precipitation in chromia scales
|
ACTA MATERIALIA |
Artículo | 2000 |
MO rationalization of the synthesis and structure of V(N-2,6-(Pr2C6H3)-Pr-i)Cl(CO)(2)(PMe3)(2) complex
|
ORGANOMETALLICS |
Artículo | 2000 |
Molecular dynamics simulations of the structure of Pd clusters deposited on the MgO(001) surface
|
JOURNAL OF PHYSICAL CHEMISTRY B |
Artículo | 2000 |
Theoretical investigations of NMR chemical shieldings on the AlPON catalyst system
|
JOURNAL OF NON-CRYSTALLINE SOLIDS |
Artículo | 1999 |
A periodic Hartree-Fock study of Na adsorption on the TiO2 (110) rutile surface
|
CHEMICAL PHYSICS LETTERS |
Artículo | 1999 |
Ab initio compact group model potentials for describing environment effects in cluster calculations
|
JOURNAL OF COMPUTATIONAL CHEMISTRY |
Artículo | 1999 |
Ab initio systematic determination of the t-J effective Hamiltonian parameters for superconducting Cu-oxides
|
CHEMICAL PHYSICS LETTERS |
Artículo | 1999 |
Adsorption energetics of NO and CO on Pt(111)
|
JOURNAL OF CLUSTER SCIENCE |
Artículo | 1999 |
Adsorption of acetone onto MgO: Experimental and theoretical evidence for the presence of a surface enolate
|
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION |
Artículo | 1999 |
Analysis of electronic contributions to the vibrational frequency of CO/Cu2O(111)
|
SURFACE SCIENCE |
Artículo | 1999 |
Cr2O3 (0001) oxygen-terminating surface. A molecular dynamics study
|
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM |
Artículo | 1999 |
Local character of magnetic coupling in ionic solids
|
PHYSICAL REVIEW B |
Artículo | 1999 |
Similarities and differences in the Hartree-Fock and density-functional description of the chemisorption bond
|
SURFACE SCIENCE |
Artículo | 1999 |
Synthesis, structural characterization, and MO calculations of vanadium imido complexes containing bidentate phosphine coligands
|
INORGANIC CHEMISTRY |
Artículo | 1999 |
The short-range structure of aluminophosphate oxynitride catalysts. An ab initio and experimental study
|
JOURNAL OF PHYSICAL CHEMISTRY B |
Artículo | 1999 |
Theoretical analysis of K adsorption on TiO2(110) rutile surface
|
JOURNAL OF PHYSICAL CHEMISTRY B |
Artículo | 1998 |
Ab initio calculations of the electron-transfer matrix element in Cu-I-Cu-II mixed-valence compounds
|
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
Artículo | 1998 |
Ab initio study of the adsorption of acetone and keto-enol equilibrium on the MgO(100) surface
|
SURFACE SCIENCE |
Artículo | 1998 |
First principles study of Na adsorption on TiO2 (110) surface
|
International Journal of Quantum Chemistry |
Artículo | 1998 |
Molecular dynamics simulations of Na deposition on the TiO2(110) surface
|
SURFACE SCIENCE |
Artículo | 1998 |
Molecular dynamics simulations of the MgO(001) surface hydroxylation
|
JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1998 |
Molecular-dynamics simulations of (NaO2)(x)(SiO2)(1-x) glasses: Relation between distribution and diffusive behavior of Na atoms
|
PHYSICAL REVIEW B |
Artículo | 1998 |
Molecular-dynamics simulations of liquid aluminum oxide
|
PHYSICAL REVIEW B |
Artículo | 1998 |
Molecular-dynamics simulations of premelting processes in Cr2O3
|
PHYSICAL REVIEW B |
Artículo | 1998 |
Optical absorption and nonradiative decay mechanism of E ' center in silica
|
PHYSICAL REVIEW LETTERS |
Artículo | 1998 |
Physical factors governing the amplitude of the electron transfer integral in mixed-valence compounds
|
JOURNAL OF PHYSICAL CHEMISTRY A |
Artículo | 1998 |
Theoretical models for gamma-Al2O3 (110) surface hydroxylation: An ab initio embedded cluster study
|
International Journal of Quantum Chemistry |
Artículo | 1997 |
A theoretical study of the Na-TiO2 (001) rutile interaction
|
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL |
Artículo | 1997 |
Ab initio calculation of the electronic coupling element in bimetallic model compounds [M-L-M]+, M = Be, Mg, Zn; L = O, S, -CH2-, -C≡C-; electron correlation effects and dependence on the bridge nature
|
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM |
Artículo | 1997 |
An ab initio study of the CH2O adsorption on the MgO (100) surface. Effects of replacing the active Mg2+ ion by different metallic cations
|
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM |
Artículo | 1997 |
Dedicated molecular orbitals for the variational determination of the electron-transfer matrix element. Method and application to a Cu(I)-Cu(II) mixed valence compound
|
JOURNAL OF PHYSICAL CHEMISTRY A |
Artículo | 1997 |
Geometric and electronic structure of amorphous aluminophosphates. Ab initio and experimental studies
|
JOURNAL OF PHYSICAL CHEMISTRY B |
Artículo | 1997 |
Importance of Madelung potential in quantum chemical modeling of ionic surfaces
|
JOURNAL OF COMPUTATIONAL CHEMISTRY |
Artículo | 1997 |
On the bonding mechanism of CO to Pt(111) and its effect on the vibrational frequency of chemisorbed CO
|
SURFACE SCIENCE |
Artículo | 1997 |
Parallel computation of second derivatives of RHF energy on distributed memory computers
|
JOURNAL OF COMPUTATIONAL CHEMISTRY |
Artículo | 1997 |
Reactions of {[Pd(μ-SC6F5)(μ-dppm)Pd](μ-SC6F 5)}4·2O(C2H5)2. Crystal Structures of the Complexes [(Ph3P)Pd(μ-SC6F5)(μ-dppm)Pd(SC 6F5)]·1.4CH2Cl2
|
INORGANIC CHEMISTRY |
Artículo | 1997 |
Structure of a mononuclear rhenium catalyst supported on MgO: An ab initio study
|
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL |
Artículo | 1997 |
The thermostabilising effect of la doping on g-Al2O3. A molecular dynamics simulation study
|
SOLID STATE IONICS |
Artículo | 1996 |
A theoretical study of ZnCH2 and ZnSnH2 electronic structure and the ZnCH2-HZnCH photolytic rearrangement
|
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
Artículo | 1996 |
Molecular and electronic structure of zinc carbyne, HZnCH, and zinc stannyne, HZnSnH, from ab initio calculations
|
Journal of physical chemistry |
Artículo | 1995 |
A method for including environment polarization effects in ab-initio cluster embedded calculations - application to the water deprotonation over an ideal al-mgo surface
|
CHEMICAL PHYSICS |
Artículo | 1995 |
A new strong basic high surface area catalyst: the nitrided aluminophosphate: alpon and ni-alpon
|
Studies in Surface Science and Catalysis |
Artículo | 1995 |
A theoretical approach to the molecular-structure of vinylstannane and some structural isomers
|
JOURNAL OF ORGANOMETALLIC CHEMISTRY |
Artículo | 1995 |
Ab-initio scf-mo study of the chemisorption of methane on al and la oxide surfaces
|
JOURNAL OF CATALYSIS |
Artículo | 1995 |
Compact model potentials for ab-initio embedded-cluster calculations .1. Basic formulation
|
JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1995 |
Computer simulation of gamma-Al2O3 microcrystal
|
Journal of physical chemistry |
Artículo | 1995 |
DRIFTS, XPS, XAS, and ab initio study of lanthanide oxides supported on gamma-Al2O3
|
Journal of physical chemistry |
Artículo | 1995 |
Micropore formation mechanisms in gamma-al2o3
|
SURFACE SCIENCE |
Artículo | 1995 |
On modeling the interaction of CO on the mgo(100) surface
|
SURFACE SCIENCE |
Artículo | 1995 |
Origin of the vibrational shift of co chemisorbed on pt(111)
|
PHYSICAL REVIEW B |
Artículo | 1995 |
Parallel computation of the mp2 energy on distributed-memory computers
|
JOURNAL OF COMPUTATIONAL CHEMISTRY |
Artículo | 1995 |
Theoretical values of the enthalpies of formation of the NHx (x=1, 2, 3) compounds - importance of the core-correlation effects
|
CHEMICAL PHYSICS LETTERS |
Artículo | 1995 |
Unrestricted compact model potentials for ab-initio embedded-cluster calculations - magnetic-interactions in knif3
|
JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1994 |
Spectroscopic properties and potential-energy curves of some low-lying electronic states of alo, alo+, lao, and lao+ - an ab-initio casscf study
|
International Journal of Quantum Chemistry |
Artículo | 1994 |
Surface-structure of cubic aluminum-oxide
|
Physical review. B, Condensed Matter |
Artículo | 1993 |
Ab-initio group model potentials - application to the study of intermolecular interactions
|
JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1993 |
An ab initio model potential for the N2 molecule. Application to the study of the N2 ... HF complex
|
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM |
Artículo | 1993 |
Direct determination of the effective electronic coupling in electron-transfer problems
|
Journal of physical chemistry |
Artículo | 1993 |
Molecular dynamics simulation of the structure of the catalytic system La2O3-γ-Al2O3
|
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM |
Artículo | 1993 |
Onset of perovskite formation in the catalytic-system La2o3/gamma-Al2o3
|
Catalysis Letters |
Artículo | 1993 |
Surface models for gamma-al2o3 from molecular-dynamics simulations
|
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS |
Artículo | 1992 |
A theoretical approach to the molecular structure and vibrational spectrum of the alc2h4 complex from casscf and uhf second-order perturbation calculations
|
Journal of physical chemistry |
Artículo | 1992 |
Ab initio CASSCF study of the electronic structure of the transition-meta alkylidene-like complexes Mo-M H2 (M = C, Si, Ge, and Sn)
|
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
Artículo | 1992 |
An ab initio CASSCF study of the HO + NOCI reaction
|
Journal of physical chemistry |
Artículo | 1992 |
An iterative algorithm for consistent and unbiased estimation of linear-regression parameters when there are errors in both the x-variables and y-variables
|
Computers & Chemistry |
Artículo | 1992 |
Cell Types in the Main Excretory Duct of the Submaxillary Gland of the Rat
|
ANATOMIA HISTOLOGIA EMBRYOLOGIA-JOURNAL OF VETERINARY MEDICINE SERIES C-ZENTRALBLATT FUR VETERINARMEDIZIN REIHE C |
Artículo | 1992 |
Electronic structure of the transition-metal-carbene-like complexes (Co)5Mo-M'H2 (M'=C, Si, Ge, and Sn). A theoretical study based on ab initio casscf calculations.
|
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS |
Libro | 1992 |
Estudio teórico y experimental de la estructura electrónica de algunos carbonilos de metales de transición y análisis del enlace que establecen con metales representativos del grupo 14
|
Estudio teórico y experimental de la estructura electrónica de algunos carbonilos de metales de transición y análisis del enlace que establecen con metales representativos del grupo 14 |
Artículo | 1992 |
Molecular dinamics studies of the structure of g-alumina
|
CHEMICAL PHYSICS LETTERS |
Artículo | 1992 |
The vacuum ultraviolet-spectrum of [MN2(CO)10]
|
JOURNAL OF ORGANOMETALLIC CHEMISTRY |
Artículo | 1992 |
The vacuum-ultraviolet spectrum of Fe(CO)5: An experimental analysis supported by a CASSCF CCI study of the Rydberg states
|
Journal of physical chemistry |
Nota | 1992 |
Valence contrast by synchrotron resonance scattering - Application to a mixed-valence manganese compound
|
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
Corrección | 1991 |
Ab initio calculations of molecular and electronic structure of disilane. II. Photoelectron and vacuum UV electronic spectra
|
CHEMICAL PHYSICS |
Artículo | 1991 |
Abinitio calculations of molecular and electronic-structure of disilane .1. Molecular-force field and vibrational-spectrum
|
CHEMICAL PHYSICS |
Artículo | 1991 |
Abinitio calculations of molecular and electronic-structure of disilane .2. Photoelectron and vacuum uv electronic-spectra
|
CHEMICAL PHYSICS |
Artículo | 1991 |
Evaluation of solvent effects on the dissociation of aliphatic carboxylic-acids in aqueous n,n-dimethylformamide mixtures according to the scaled particle theory
|
Journal of Physical Organic Chemistry |
Artículo | 1991 |
Induction of thyroid proliferative changes in rats treated with antithyroid compound
|
ANATOMIA HISTOLOGIA EMBRYOLOGIA-JOURNAL OF VETERINARY MEDICINE SERIES C-ZENTRALBLATT FUR VETERINARMEDIZIN REIHE C |
Artículo | 1990 |
Electron-pair distributions in the c = c double-bond - effects of a push-pull substitution
|
Journal of physical chemistry |
Artículo | 1990 |
Frequency-dependent hyperpolarizabilities with application to formaldehyde and methyl-fluoride
|
JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1990 |
Reactivity of diazoazoles with electron-rich double-bonds
|
Journal of the Chemical Society. Perkin transactions. II |
Artículo | 1990 |
Solvent effects on the dissociation of aliphatic carboxylic-acids in water-n,n-dimethylformamide mixtures
|
ANALYTICA CHIMICA ACTA |
Artículo | 1990 |
Theoretical-analysis of the electronic-spectrum of GeH4 from abinitio-ci calculations
|
JOURNAL OF COMPUTATIONAL CHEMISTRY |
Artículo | 1989 |
Ab initio ci calculations on the molecular structure of Sn2H4 isomers
|
CHEMICAL PHYSICS |
Artículo | 1989 |
Molecular-structure and vibrational analysis of distannane from abinitio 2nd-order perturbation calculations a theoretical approach to the tin-c-bond, tin-si-bond, tin-ge-bond, tin-sn-bond
|
Journal of physical chemistry |
Artículo | 1989 |
Vacuum ultraviolet and photoelectron-spectra of dimethyl-stannane and trimethyl-stannane
|
JOURNAL OF ORGANOMETALLIC CHEMISTRY |
Artículo | 1989 |
Vibrational spectra of stannane: harmonic force field, raman, and ir intensities from ab initio correlated wavefunctions
|
CHEMICAL PHYSICS |
Artículo | 1988 |
Am1 study of the protonation of pteridine-related tetraazanaphthalenes
|
JOURNAL OF ORGANIC CHEMISTRY |
Artículo | 1988 |
Theoretical calculations of proton affinities of azines - Prediction of the relative basicities and preferred protonation sites
|
JOURNAL OF COMPUTATIONAL CHEMISTRY |
Artículo | 1985 |
Photo-Adsorption of Oxygen on Acid and Basic TiO2 Surfaces
|
Studies in Surface Science and Catalysis |
Artículo | 1982 |
Asymetric hydrogenation of 2 benzamido(acetamido) 3 (2 thyenyl) 2 propenoic acids catalized by rhodium diop complexes
|
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL |